This module develops the use, interpretation, analysis, and application of molecular spectroscopies. 

The application of these techniques to deduce the molecular structures of a wide variety of compounds will be described. 

Primary focus will be on the application of UV-visible absorption and nuclear magnetic resonance (NMR) spectroscopies, although the module will build on a knowledge of mass spectrometry and infrared spectroscopy. 

This module will also provide some of the theoretical framework which supports laboratory practicals and sub-topics in core organic, inorganic, and physical chemistry modules. 

• To describe the underlying physical principles behind modern spectroscopic techniques; 

• To describe the qualitative and quantitative information provided by 1D and 2D NMR, and UV-vis spectroscopies; 

• To discuss, analyse and interpret the appearance of UV-vis, 1D and 2D NMR spectra and relate to the relevant structures and physical properties of molecular species; 

• To identify and perform problem solving strategies for the prediction of spectroscopic properties from given molecular structures; 

This module will be delivered in 22 x 1-hour lectures, supplemented by 8 x 1-hour workshops and 2 tutorials. 

Three staff will teach on the module which is split roughly into UV-vis spectroscopy (1/3) and NMR spectroscopy (2/3). 

Formative workshops are all in person and will provide problem solving experience on all aspects of the module and are regularly spaced across the module from the start. In most cases problems and exercises will be shared prior to the session. 

A summative workshop (take home exercise) will develop skills relating to the critical analysis of spectroscopic data to deduce a molecular structure of an unknown compound, and the prediction of spectral data from a given structure.  

Academic skills: 

• Show an appreciation of what kind of information is provided by different spectroscopic techniques 

• Interpret complex scientific information and relate to properties of different classes of molecules 

• Develop diverse and effective problem-solving skills focussed upon processing multiple data sets 

Chemistry-Specific Skills: 

• Apply concepts underpinning fundamental principles of UV-vis and NMR spectroscopies 

• Be able to interpret IR, UV-vis, MS, and NMR data and relate to molecular structures 

• Be able to predict sketch and accurately label 1H, 13C, 19F and 31P NMR spectra with relevant information on coupling and satellites 

Employability skills:    

This module is delivered and aligns with the following University Graduate Attributes:    

• Contribute to discussions, negotiate, and present with impact.  

• Consider own personal and professional ethical, social, and environmental responsibilities.  

• Demonstrate personal and professional integrity, reliability, and competence.  

• Be mindful of the Climate Emergency and the UN's Sustainable Development Goals  

• Identify, define, and analyse complex issues and ideas, exercising critical judgment in evaluating sources of information.  

• Demonstrate intellectual curiosity and engage in the pursuit of new knowledge and understanding. 

• Investigate problems and offer effective solutions, reflecting on and learning from successes and failures.  

• Generate original ideas and apply creative, imaginative, and innovative thinking in response to identified needs and problems.  

• Actively reflect on own studies achievements and self-identity  

• Demonstrate resilience, adaptability, and creativity in dealing with challenges, and be open to change.  

• Identify and articulate own skills, knowledge and understanding confidently and in a variety of contexts.  

• Engage with new ideas, opportunities, and technologies, building knowledge and experience to make informed decisions about own future. 

Graduate Attributes – Assessment:    

 Written Assessment                20% 

• Investigate problems and offer effective solutions, reflecting on and learning from successes and failures. 

• Identify, define, and analyse complex issues and ideas, exercising critical judgment in evaluating sources of information. 

• Engage with new ideas, opportunities, and technologies, building knowledge and experience to make informed decisions about own future. 

 Exam                                       80% 

• Investigate problems and offer effective solutions, reflecting on and learning from successes and failures. 

• Identify, define, and analyse complex issues and ideas, exercising critical judgment in evaluating sources of information. 

• Engage with new ideas, opportunities, and technologies, building knowledge and experience to make informed decisions about own future. 

Sustainable Development Goals:     

This module is delivered and aligns in working towards the following Sustainable Development Goals:   

Goal 6. Ensure availability and sustainable management of water and sanitation for all  

Goal 7. Ensure access to affordable, reliable, sustainable, and modern energy for all

Summative assessments: 

Workshop (20%) is a take home exercise on unseen problems. Firstly, spectral data is given, and students must critically analyse to deduce the molecular structure of an unknown compound. Secondly, a structure of a compound is given, and the students must sketch and label the predicted NMR spectrum of the compound. 

The summative workshop therefore assesses problem solving skills and application of knowledge.

A written exam (2 hour, 80%) will test the student’s ability to demonstrate their depth of knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems.

Formative workshops (8 hours) and two formative tutorials (2 hours) will be distributed throughout the module to support your learning of key concepts, develop reflective problem-solving strategies, and encourage both independent and collaborative peer-to-peer learning.

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

All resit assessments will be held in the Resit Examination period, prior to the start of the following academic session. 

NMR Spectroscopy 

Revision of key concepts (coupling, resonant frequencies); 

1D NMR spectra, I = ½ (including 1H, 13C, 19F, 31P, 103Rh, 29Si); 

Decoupled spectra; 

DEPT; 

Satellites (i.e. non-100% abundant nuclei); 

Chemical vs magnetic inequivalence in inorganic and organic systems; 

Magnitude of coupling constants; 

Fluxionality (Berry mechanism, coalescence temperature); 

Prediction and analysis of NMR spectra for given molecular compounds; 

Coupling constants; 

The Karplus relationship; 

Second order coupling; 

The Nuclear Overhauser Effect; 

Exchange reactions and peak shape; 

Monitoring reactions; 

Applications of 2D NMR (COSY, HMQC/HSQC, NOESY/ROESY); 

Quadrupolar nuclei; 

UV-vis spectroscopy  

Selection rules and revision of Beer Lambert law; 

Spectrometer basics; sample types 

Modern commercial applications of UV-vis spectroscopy 

Appearance of bands; Franck-Condon; from potential diagrams to spectra (vibronic structure) 

Jablonski energy level diagrams 

Types of electronic transition: π-π*, n-π*, CT; MLCT, LMCT (d-d, f-f briefly) 

Relationship of electronic transitions to molecular structures of aromatic molecules; 

Influence of conjugation and substituents on absorption properties; 

Influence of pH on absorption properties; 

Comparison of charge transfer species in aromatic organics and metal complexes; 

Solvent dependence (positive and negative solvatochromism) of CT transitions; 

Charge transfer complexes in donor acceptor mixtures;